6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C25H19Cl2F2N9 — CID 166070597

About 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 166070597) has the molecular formula C25H19Cl2F2N9 and a molecular weight of 554.39 g/mol. Its IUPAC name is 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
• PubChem CID: 166070597
• Molecular Formula: C25H19Cl2F2N9
• Molecular Weight: 554.39 g/mol
• Exact Mass: 553.11
• IUPAC Name: 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
• SMILES: Cn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccc(F)cc6F)CC5)nc(C#N)c34)c(Cl)c2c1Cl
• InChI: InChI=1S/C25H19Cl2F2N9/c1-37-22(27)18-16(36-37)5-3-13(20(18)26)21-19-17(11-30)32-24(33-23(19)35-34-21)38-8-6-25(31,7-9-38)14-4-2-12(28)10-15(14)29/h2-5,10H,6-9,31H2,1H3,(H,32,33,34,35)
• InChIKey: WXKALTKMGYFGDU-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 125.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.39
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

The IUPAC name of 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166070597) is 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

What is the SMILES notation for 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

The canonical SMILES for 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is Cn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccc(F)cc6F)CC5)nc(C#N)c34)c(Cl)c2c1Cl.

What is the InChIKey of 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

The InChIKey is WXKALTKMGYFGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F2N9/c1-37-22(27)18-16(36-37)5-3-13(20(18)26)21-19-17(11-30)32-24(33-23(19)35-34-21)38-8-6-25(31,7-9-38)14-4-2-12(28)10-15(14)29/h2-5,10H,6-9,31H2,1H3,(H,32,33,34,35).

What are the key properties of 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 554.39 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166070597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).